2024-05-06 オークリッジ国立研究所(ORNL)
<関連情報>
- https://www.ornl.gov/news/ornl-slac-team-breakthrough-biology-projects
- https://www.sciencedirect.com/science/article/pii/S0959440X24000356
X線自由電子レーザーとエクサスケール・コンピューティング時代の構造生物学 Structural biology in the age of X-ray free-electron lasers and exascale computing
Sandra Mous, Frédéric Poitevin, Mark S. Hunter, Dilipkumar N. Asthagiri, Thomas L. Beck
Current Opinion in Structural Biology Available online:27 March 2024
DOI:https://doi.org/10.1016/j.sbi.2024.102808
Highlights
- X-ray free-electron lasers (XFELs) can image ultrafast chemistry and structural dynamics in biomolecules.
- A new generation of megahertz repetition rate XFELs will allow a wider parameter space and energy landscape to be explored.
- Exascale computing allows studying very large systems or a large ensemble of smaller systems.
- Near 1-to-1 correspondence between XFEL experiments and molecular simulations opens new avenues to couple experiments and simulations.
- Integrated research infrastructure provides experimental data analysis and simulations on a minute timescale.
Abstract
Serial femtosecond X-ray crystallography has emerged as a powerful method for investigating biomolecular structure and dynamics. With the new generation of X-ray free-electron lasers, which generate ultrabright X-ray pulses at megahertz repetition rates, we can now rapidly probe ultrafast conformational changes and charge movement in biomolecules. Over the last year, another innovation has been the deployment of Frontier, the world’s first exascale supercomputer. Synergizing extremely high repetition rate X-ray light sources and exascale computing has the potential to accelerate discovery in biomolecular sciences. Here we outline our perspective on each of these remarkable innovations individually, and the opportunities and challenges in yoking them within an integrated research infrastructure.
Graphical abstract
Notice: This manuscript has been authored by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the US Department of Energy (DOE). The US government retains and the publisher, by accepting the article for publication, acknowledges that the US government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for US government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (https://www.energy.gov/doe-public-access-plan).
